ethyl 5-methyl-2-(p-tolyl)oxazole-4-carboxylate

ID: ALA5180444

Cas Number: 754986-42-0

PubChem CID: 58934123

Max Phase: Preclinical

Molecular Formula: C14H15NO3

Molecular Weight: 245.28

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1nc(-c2ccc(C)cc2)oc1C

Standard InChI:  InChI=1S/C14H15NO3/c1-4-17-14(16)12-10(3)18-13(15-12)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3

Standard InChI Key:  SXCMSTGPRZRAMW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.3969   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    0.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -0.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    2.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    1.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  7  3  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 10 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5180444

   Ethyl 5-Methyl-2-(p-tolyl)oxazole-4-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 245.28

Molecular Weight (Monoisotopic): 245.1052

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 52.33

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -1.40

References

1. Peng T, He Y, Wang T, Yu J, Ma X, Zhou Z, Sheng Y, Li L, Peng H, Li S, Zou J, Yuan Y, Zhao Y, Shi H, Li F, Liu W, Hu K, Lu X, Lu X, Zhang G, Wang F..  (2022)  Discovery of a Novel Small-Molecule Inhibitor Disrupting TRBP-Dicer Interaction against Hepatocellular Carcinoma via the Modulation of microRNA Biogenesis.,  65  (16.0): [PMID:35695407] [10.1021/acs.jmedchem.2c00189]

Source

Source(1):

• Scientific Literature